4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid

C18H17ClN2O4 — CID 1217706

IUPAC4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17ClN2O4/c1-11-14(19)6-3-7-15(11)21-18(25)12-4-2-5-13(10-12)20-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeySOZOSZGQNSNGLL-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.70
Rot. Bonds6

About 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid

4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 1217706) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID1217706
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17ClN2O4/c1-11-14(19)6-3-7-15(11)21-18(25)12-4-2-5-13(10-12)20-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeySOZOSZGQNSNGLL-UHFFFAOYSA-N
XLogP3.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid (CID 1217706) is 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is SOZOSZGQNSNGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11-14(19)6-3-7-15(11)21-18(25)12-4-2-5-13(10-12)20-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 360.80 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 1217706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).